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All results from a given calculation for HCNO (fulminic acid)

using model chemistry: QCISD/Def2TZVPP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at QCISD/Def2TZVPP
 hartrees
Energy at 0K-168.297924
Energy at 298.15K 
HF Energy-167.702550
Nuclear repulsion energy60.465801
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at QCISD/Def2TZVPP
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σ 3519 3519 254.40      
2 Σ 2324 2324 369.05      
3 Σ 1262 1262 138.64      
4 Xpi 565 565 2.38      
4 Xpi 565 565 2.38      
5 Xpi 240 240 69.86      
5 Xpi 240 240 69.86      

Unscaled Zero Point Vibrational Energy (zpe) 4357.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4357.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at QCISD/Def2TZVPP
B
0.38314

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/Def2TZVPP

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
O1 0.000 0.000 1.183
N2 0.000 0.000 -0.022
C3 0.000 0.000 -1.178
H4 0.000 0.000 -2.238

Atom - Atom Distances (Å)
  O1 N2 C3 H4
O11.20572.36163.4217
N21.20571.15592.2160
C32.36161.15591.0601
H43.42172.21601.0601

picture of fulminic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O1 N2 C3 180.000 N2 C3 H4 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability